Structure of PDB 6gvx Chain B Binding Site BS01

Receptor Information
>6gvx Chain B (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLGSMKDYDELLKYYELHETIGTGAKVKLACHILTGEMVAIKIMDKNTSD
LPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIIS
QDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLID
FGLCAKPGSLAYAAPELIQGGSEADVWSMGILLYVLMCGFLPFDDDNVMA
LYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQD
YNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTAT
YLLLLAKKARGKPVRLRLS
Ligand information
Ligand IDTAK
InChIInChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
InChIKeyXHBVYDAKJHETMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5
CACTVS 3.341C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5
ACDLabs 10.04O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5
FormulaC24 H25 N5 O
Name6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;
Dorsomorphin
ChEMBLCHEMBL478629
DrugBankDB08597
ZINCZINC000013829435
PDB chain6gvx Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6gvx Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C).
Resolution2.24 Å
Binding residue
(original residue number in PDB)		A38 L86 E87 Y88 C89 P90 L139 I149
Binding residue
(residue number reindexed from 1)		A40 L86 E87 Y88 C89 P90 L139 I149
Annotation score1
Binding affinityMOAD: Ki=24nM
Enzymatic activity
Catalytic site (original residue number in PDB) D132 K134 N137 D150 S171
Catalytic site (residue number reindexed from 1) D132 K134 N137 D150 S159
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gvx, PDBe:6gvx, PDBj:6gvx
PDBsum6gvx
PubMed31108049
UniProtQ14680|MELK_HUMAN Maternal embryonic leucine zipper kinase (Gene Name=MELK)

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